GENERAL INFO

Title: 000152564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 N 2 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1143.56409547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2615 -0.6112 -2.2357 2.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1613 -136.3517 -135.3676 -0.5570 2.3744 10.8870

JOB |

Energies

Energy Value Units
SCF Done: -1143.56408714 Eh
Zero-point correction 0.319940 Eh
Thermal correction to Energy 0.341213 Eh
Thermal correction to Enthalpy 0.342157 Eh
Thermal correction to Gibbs Free Energy 0.268796 Eh
Sum of electronic and zero-point Energies -1143.244148 Eh
Sum of electronic and thermal Energies -1143.222874 Eh
Sum of electronic and thermal Enthalpies -1143.221930 Eh
Sum of electronic and thermal Free Energies -1143.295291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1416 -1.8972 1.3499 2.3327

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0474 -125.4760 -147.2446 4.4214 3.6292 -3.5519

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